H/D Isotope Effects Accompanying Electrolysis of Water as Studied by Molecular Orbital Calculations

• YANASE Satoshi

  Faculty of Science and Technology, Sophia University

• OI Takao

  Faculty of Science and Technology, Sophia University

抄録

H/D isotope effects accompanying the electrolysis of liquid water based on the evaluation of the RPFRs of involved hydrogen species were studied using molecular orbital (MO) methods at the B3LYP/6-31G (d, p) level of theory. Our purpose is understanding the isotope effects; thus, taking into consideration the H/D isotope exchange equilibriums between the hydrogen species absorbed on surfaces of electrodes and H₂O or H₃O⁺ seems a better approach than simply considering the equilibrium between H₂ and H₂O.

収録刊行物

• Journal of Computer Chemistry, Japan

  Journal of Computer Chemistry, Japan 10 (2), 69-74, 2011

  日本コンピュータ化学会

キーワード

• Hydrogen isotope effect
• Electrolysis
• Molecular orbital method
• Isotope exchange equilibrium
• Reduced partition function ratio

詳細情報

• CRID: 1390282680156207360
• NII論文ID: 10031135591
• NII書誌ID: AA11657986
• DOI: 10.2477/jccj.h2302
• ISSN: 13473824
• ISSN: 13471767
• NDL書誌ID: 023533394
• Web Site: https://ndlsearch.ndl.go.jp/books/R000000004-I023533394
• Web Site: http://www.jstage.jst.go.jp/article/jccj/10/2/10_H2302/_pdf
• 本文言語コード: en
• データソース種別:
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